N-(4-Benzoylphenyl)-2-[3-[5-(4-bromophenoxy)pentyl]-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl]acetamide

ID: ALA3623867

Chembl Id: CHEMBL3623867

PubChem CID: 122192840

Max Phase: Preclinical

Molecular Formula: C30H28BrN3O5

Molecular Weight: 590.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cn1c(=O)ccn(CCCCCOc2ccc(Br)cc2)c1=O)Nc1ccc(C(=O)c2ccccc2)cc1

Standard InChI:  InChI=1S/C30H28BrN3O5/c31-24-11-15-26(16-12-24)39-20-6-2-5-18-33-19-17-28(36)34(30(33)38)21-27(35)32-25-13-9-23(10-14-25)29(37)22-7-3-1-4-8-22/h1,3-4,7-17,19H,2,5-6,18,20-21H2,(H,32,35)

Standard InChI Key:  PVOCQTHFWJBVSG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3623867

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 590.47

Molecular Weight (Monoisotopic): 589.1212

AlogP: 4.89

#Rotatable Bonds: 12

Polar Surface Area: 99.40

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.13

CX Basic pKa:

CX LogP: 5.40

CX LogD: 5.40

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.19

Np Likeness Score: -1.28

References

1. Babkov DA, Khandazhinskaya AL, Chizhov AO, Andrei G, Snoeck R, Seley-Radtke KL, Novikov MS..  (2015)  Toward the discovery of dual HCMV-VZV inhibitors: Synthesis, structure activity relationship analysis, and cytotoxicity studies of long chained 2-uracil-3-yl-N-(4-phenoxyphenyl)acetamides.,  23  (21): [PMID:26443550] [10.1016/j.bmc.2015.09.033]

Source

Source(1):

• Scientific Literature